1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine

C15H21FN4S — CID 90923751

IUPAC1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
SMILESNCCCCCC(N)c1nc(Cc2cccc(F)c2)ns1
InChIInChI=1S/C15H21FN4S/c16-12-6-4-5-11(9-12)10-14-19-15(21-20-14)13(18)7-2-1-3-8-17/h4-6,9,13H,1-3,7-8,10,17-18H2
InChIKeyAWNBBZPKUKWVPP-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.79
Rot. Bonds8

About 1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine

1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine (PubChem CID 90923751) has the molecular formula C15H21FN4S and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine.

Molecular Properties

Compound Name1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
PubChem CID90923751
Molecular FormulaC15H21FN4S
Molecular Weight308.43 g/mol
Exact Mass308.15
IUPAC Name1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
SMILESNCCCCCC(N)c1nc(Cc2cccc(F)c2)ns1
InChIInChI=1S/C15H21FN4S/c16-12-6-4-5-11(9-12)10-14-19-15(21-20-14)13(18)7-2-1-3-8-17/h4-6,9,13H,1-3,7-8,10,17-18H2
InChIKeyAWNBBZPKUKWVPP-UHFFFAOYSA-N
XLogP2.79
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine?
The IUPAC name of 1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine (CID 90923751) is 1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine.
What is the SMILES notation for 1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine?
The canonical SMILES for 1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine is NCCCCCC(N)c1nc(Cc2cccc(F)c2)ns1.
What is the InChIKey of 1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine?
The InChIKey is AWNBBZPKUKWVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4S/c16-12-6-4-5-11(9-12)10-14-19-15(21-20-14)13(18)7-2-1-3-8-17/h4-6,9,13H,1-3,7-8,10,17-18H2.
What are the key properties of 1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine?
1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine has a molecular weight of 308.43 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine is sourced from PubChem (CID 90923751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).